Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -1035.219552 |
Energy at 298.15K | |
HF Energy | -1035.090433 |
Nuclear repulsion energy | 232.737738 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3508 | 3508 | 55.98 | |||
2 | A' | 3223 | 3223 | 0.22 | |||
3 | A' | 2197 | 2197 | 46.27 | |||
4 | A' | 1297 | 1297 | 33.04 | |||
5 | A' | 1034 | 1034 | 74.75 | |||
6 | A' | 685 | 685 | 81.47 | |||
7 | A' | 643 | 643 | 6.12 | |||
8 | A' | 432 | 432 | 9.37 | |||
9 | A' | 254 | 254 | 0.12 | |||
10 | A' | 205 | 205 | 3.38 | |||
11 | A" | 1227 | 1227 | 25.15 | |||
12 | A" | 691 | 691 | 208.19 | |||
13 | A" | 646 | 646 | 33.19 | |||
14 | A" | 440 | 440 | 1.24 | |||
15 | A" | 146 | 146 | 1.11 |
A | B | C |
---|---|---|
0.09783 | 0.09517 | 0.05037 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.654 | 2.048 | 0.000 |
C2 | -0.727 | 1.256 | 0.000 |
C3 | 0.385 | 0.346 | 0.000 |
Cl4 | 0.385 | -0.749 | 1.536 |
Cl5 | 0.385 | -0.749 | -1.536 |
H6 | -2.474 | 2.728 | 0.000 |
H7 | 1.357 | 0.828 | 0.000 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2190 | 2.6556 | 3.7861 | 3.7861 | 1.0654 | 3.2486 | C2 | 1.2190 | 1.4368 | 2.7591 | 2.7591 | 2.2843 | 2.1278 | C3 | 2.6556 | 1.4368 | 1.8859 | 1.8859 | 3.7209 | 1.0849 | Cl4 | 3.7861 | 2.7591 | 1.8859 | 3.0714 | 4.7557 | 2.4059 | Cl5 | 3.7861 | 2.7591 | 1.8859 | 3.0714 | 4.7557 | 2.4059 | H6 | 1.0654 | 2.2843 | 3.7209 | 4.7557 | 4.7557 | 4.2762 | H7 | 3.2486 | 2.1278 | 1.0849 | 2.4059 | 2.4059 | 4.2762 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 178.753 | C2 | C1 | H6 | 179.146 | |
C2 | C3 | Cl4 | 111.558 | C2 | C3 | Cl5 | 111.558 | |
C2 | C3 | H7 | 114.362 | Cl4 | C3 | Cl5 | 109.037 | |
Cl4 | C3 | H7 | 104.936 | Cl5 | C3 | H7 | 104.936 |